Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-10 04:53:48 UTC |
---|
Updated at | 2022-09-10 04:53:48 UTC |
---|
NP-MRD ID | NP0295738 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 2-{2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethenyl]phenoxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl 2,4,6-trihydroxybenzoate |
---|
Description | 2-{2,4-Dihydroxy-6-[2-(4-hydroxyphenyl)ethenyl]phenoxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl 2,4,6-trihydroxybenzoate belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. 2-{2,4-Dihydroxy-6-[2-(4-hydroxyphenyl)ethenyl]phenoxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl 2,4,6-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | OCC1OC(OC2=C(O)C=C(O)C=C2C=CC2=CC=C(O)C=C2)C(O)C(OC(=O)C2=C(O)C=C(O)C=C2O)C1O InChI=1S/C27H26O13/c28-11-20-22(35)25(39-26(37)21-17(32)8-16(31)9-18(21)33)23(36)27(38-20)40-24-13(7-15(30)10-19(24)34)4-1-12-2-5-14(29)6-3-12/h1-10,20,22-23,25,27-36H,11H2 |
---|
Synonyms | Value | Source |
---|
2-{2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethenyl]phenoxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl 2,4,6-trihydroxybenzoic acid | Generator |
|
---|
Chemical Formula | C27H26O13 |
---|
Average Mass | 558.4920 Da |
---|
Monoisotopic Mass | 558.13734 Da |
---|
IUPAC Name | 2-{2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethenyl]phenoxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl 2,4,6-trihydroxybenzoate |
---|
Traditional Name | 2-{2,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethenyl]phenoxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl 2,4,6-trihydroxybenzoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | OCC1OC(OC2=C(O)C=C(O)C=C2C=CC2=CC=C(O)C=C2)C(O)C(OC(=O)C2=C(O)C=C(O)C=C2O)C1O |
---|
InChI Identifier | InChI=1S/C27H26O13/c28-11-20-22(35)25(39-26(37)21-17(32)8-16(31)9-18(21)33)23(36)27(38-20)40-24-13(7-15(30)10-19(24)34)4-1-12-2-5-14(29)6-3-12/h1-10,20,22-23,25,27-36H,11H2 |
---|
InChI Key | YAKLANPVAJMGDO-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Stilbenes |
---|
Sub Class | Stilbene glycosides |
---|
Direct Parent | Stilbene glycosides |
---|
Alternative Parents | |
---|
Substituents | - Stilbene glycoside
- Phenolic glycoside
- Hexose monosaccharide
- Trihydroxybenzoic acid
- Glycosyl compound
- P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- O-hydroxybenzoic acid ester
- O-glycosyl compound
- Salicylic acid or derivatives
- Benzoate ester
- Phloroglucinol derivative
- 4-alkoxyphenol
- Benzenetriol
- Benzoic acid or derivatives
- Styrene
- Phenol ether
- Phenoxy compound
- Benzoyl
- Resorcinol
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Monosaccharide
- Benzenoid
- Oxane
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Polyol
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxygen compound
- Primary alcohol
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|